FMO DATABASE

FMODB ID: 1NNZZ

Calculation Name: 2ISB-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2ISB

Chain ID: A

ChEMBL ID:
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UniProt ID: O29167

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1995532.507365
FMO2-HF: Nuclear repulsion	1922354.220378
FMO2-HF: Total energy	-73178.286987
FMO2-MP2: Total energy	-73386.557939

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-16.406	-14.799	0.002	-0.571	-1.037	0.001

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.967

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	-1	HIS	0	0.035	0.034	3.554	0.240	1.847	0.002	-0.571	-1.037	0.001
4	A	0	HIS	0	0.055	0.020	5.768	0.958	0.958	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.047	-0.030	7.941	1.295	1.295	0.000	0.000	0.000	0.000
6	A	2	VAL	0	-0.005	-0.001	11.733	0.283	0.283	0.000	0.000	0.000	0.000
7	A	3	MET	0	-0.035	0.006	13.971	-0.619	-0.619	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.882	-0.950	16.665	-12.631	-12.631	0.000	0.000	0.000	0.000
9	A	5	TYR	0	-0.051	-0.034	16.660	-0.458	-0.458	0.000	0.000	0.000	0.000
10	A	6	GLU	-1	-0.817	-0.894	22.252	-10.456	-10.456	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.037	-0.018	24.028	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	8	ARG	1	0.963	0.978	27.010	10.758	10.758	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.031	0.000	30.078	-0.162	-0.162	0.000	0.000	0.000	0.000
14	A	10	PRO	0	0.037	-0.001	32.891	0.097	0.097	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.057	-0.016	28.818	-0.280	-0.280	0.000	0.000	0.000	0.000
16	A	12	VAL	0	0.021	0.015	26.081	0.145	0.145	0.000	0.000	0.000	0.000
17	A	13	LYS	1	1.016	1.005	26.574	10.629	10.629	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.872	-0.945	22.326	-13.259	-13.259	0.000	0.000	0.000	0.000
19	A	15	GLN	0	-0.125	-0.072	21.928	-0.712	-0.712	0.000	0.000	0.000	0.000
20	A	16	ILE	0	0.019	0.017	22.413	-0.473	-0.473	0.000	0.000	0.000	0.000
21	A	17	LEU	0	-0.028	-0.015	21.777	-0.329	-0.329	0.000	0.000	0.000	0.000
22	A	18	LYS	1	0.911	0.983	17.007	15.151	15.151	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.062	-0.009	17.807	-0.839	-0.839	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.887	0.944	12.891	19.685	19.685	0.000	0.000	0.000	0.000
25	A	21	VAL	0	0.019	-0.001	17.727	0.446	0.446	0.000	0.000	0.000	0.000
26	A	22	GLY	0	-0.039	-0.025	17.198	-0.852	-0.852	0.000	0.000	0.000	0.000
27	A	23	ASP	-1	-0.817	-0.907	16.635	-18.092	-18.092	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.019	0.006	19.122	0.839	0.839	0.000	0.000	0.000	0.000
29	A	25	VAL	0	-0.019	-0.009	22.127	-0.328	-0.328	0.000	0.000	0.000	0.000
30	A	26	TYR	0	-0.025	-0.011	24.912	0.546	0.546	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.010	-0.004	27.699	-0.259	-0.259	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.057	-0.056	30.424	0.261	0.261	0.000	0.000	0.000	0.000
33	A	29	GLY	0	0.046	0.038	32.384	-0.217	-0.217	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.926	-0.954	35.284	-7.698	-7.698	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.047	-0.025	34.757	-0.283	-0.283	0.000	0.000	0.000	0.000
36	A	32	PHE	0	0.004	0.005	37.583	0.241	0.241	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.006	0.006	39.221	-0.172	-0.172	0.000	0.000	0.000	0.000
38	A	34	ALA	0	0.043	0.012	40.764	0.155	0.155	0.000	0.000	0.000	0.000
39	A	35	ARG	1	0.866	0.926	40.816	6.766	6.766	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.725	-0.836	42.805	-7.106	-7.106	0.000	0.000	0.000	0.000
41	A	37	GLU	-1	-0.883	-0.935	45.056	-6.168	-6.168	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.003	0.002	44.975	0.043	0.043	0.000	0.000	0.000	0.000
43	A	39	HIS	0	-0.087	-0.063	40.035	-0.204	-0.204	0.000	0.000	0.000	0.000
44	A	40	ALA	0	0.012	0.008	44.424	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	41	ARG	1	0.917	0.963	47.535	6.080	6.080	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.035	-0.024	44.857	0.036	0.036	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.036	-0.025	43.027	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	44	GLU	-1	-0.902	-0.930	46.813	-5.898	-5.898	0.000	0.000	0.000	0.000
49	A	45	TRP	0	0.028	-0.013	49.395	0.066	0.066	0.000	0.000	0.000	0.000
50	A	46	MET	0	-0.088	-0.051	42.265	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-1.001	-0.986	48.002	-6.325	-6.325	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.954	-0.977	49.987	-5.749	-5.749	0.000	0.000	0.000	0.000
53	A	49	GLY	0	-0.060	-0.016	50.636	0.083	0.083	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.888	0.948	51.673	5.882	5.882	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.944	-0.973	48.029	-6.717	-6.717	0.000	0.000	0.000	0.000
56	A	52	LEU	0	-0.040	-0.021	44.402	0.084	0.084	0.000	0.000	0.000	0.000
57	A	53	PRO	0	-0.025	-0.004	47.846	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	54	PHE	0	0.024	0.007	42.510	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	55	SER	0	0.020	0.006	40.225	0.036	0.036	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.047	0.004	37.905	-0.134	-0.134	0.000	0.000	0.000	0.000
61	A	57	ASP	-1	-0.871	-0.941	35.727	-9.134	-9.134	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.857	0.917	33.218	9.408	9.408	0.000	0.000	0.000	0.000
63	A	59	GLY	0	0.055	0.044	34.057	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.004	-0.017	31.754	-0.272	-0.272	0.000	0.000	0.000	0.000
65	A	61	VAL	0	0.010	0.025	34.523	0.235	0.235	0.000	0.000	0.000	0.000
66	A	62	TYR	0	-0.052	-0.064	35.101	-0.317	-0.317	0.000	0.000	0.000	0.000
67	A	63	HIS	0	0.102	0.045	35.295	0.196	0.196	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.048	-0.022	38.041	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.013	0.014	40.492	0.099	0.099	0.000	0.000	0.000	0.000
70	A	66	PRO	0	-0.045	-0.008	43.414	0.010	0.010	0.000	0.000	0.000	0.000
71	A	67	LEU	0	-0.007	0.007	44.685	0.162	0.162	0.000	0.000	0.000	0.000
72	A	68	VAL	0	0.006	-0.009	46.837	-0.124	-0.124	0.000	0.000	0.000	0.000
73	A	69	LYS	1	0.934	0.974	49.089	6.457	6.457	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.957	0.981	51.598	5.712	5.712	0.000	0.000	0.000	0.000
75	A	71	ASN	0	-0.067	-0.028	53.344	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	72	ASP	-1	-0.805	-0.889	53.222	-6.006	-6.006	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.881	-0.942	48.463	-6.584	-6.584	0.000	0.000	0.000	0.000
78	A	74	TRP	0	0.014	-0.011	49.509	0.061	0.061	0.000	0.000	0.000	0.000
79	A	75	ARG	1	0.859	0.909	47.531	6.346	6.346	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.056	0.026	42.959	0.103	0.103	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.066	-0.023	45.047	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.029	-0.035	42.844	-0.156	-0.156	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.051	0.019	39.723	0.119	0.119	0.000	0.000	0.000	0.000
84	A	80	GLY	0	0.033	0.042	38.186	-0.252	-0.252	0.000	0.000	0.000	0.000
85	A	81	PRO	0	0.028	0.031	34.828	0.147	0.147	0.000	0.000	0.000	0.000
86	A	82	THR	0	-0.038	-0.032	37.439	0.233	0.233	0.000	0.000	0.000	0.000
87	A	83	THR	0	-0.027	-0.037	36.779	-0.221	-0.221	0.000	0.000	0.000	0.000
88	A	84	SER	0	0.049	0.019	34.163	0.111	0.111	0.000	0.000	0.000	0.000
89	A	85	ALA	0	0.025	0.023	35.943	0.080	0.080	0.000	0.000	0.000	0.000
90	A	86	ARG	1	0.767	0.855	37.037	7.342	7.342	0.000	0.000	0.000	0.000
91	A	87	MET	0	0.037	0.033	38.192	0.218	0.218	0.000	0.000	0.000	0.000
92	A	88	ASN	0	-0.005	-0.003	35.384	-0.270	-0.270	0.000	0.000	0.000	0.000
93	A	89	PRO	0	0.004	-0.001	37.919	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	90	PHE	0	0.047	0.028	40.694	0.031	0.031	0.000	0.000	0.000	0.000
95	A	91	THR	0	-0.017	-0.022	34.865	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.043	0.020	35.858	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.960	0.997	37.033	7.204	7.204	0.000	0.000	0.000	0.000
98	A	94	ILE	0	-0.019	-0.003	37.680	0.012	0.012	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.012	-0.026	32.357	-0.072	-0.072	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.909	-0.946	35.634	-7.905	-7.905	0.000	0.000	0.000	0.000
101	A	97	LYS	1	0.943	0.973	37.365	7.805	7.805	0.000	0.000	0.000	0.000
102	A	98	VAL	0	-0.094	-0.024	33.806	0.022	0.022	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.873	-0.926	31.521	-10.184	-10.184	0.000	0.000	0.000	0.000
104	A	100	CYS	0	-0.060	-0.044	29.673	-0.460	-0.460	0.000	0.000	0.000	0.000
105	A	101	MET	0	-0.001	0.014	30.840	0.418	0.418	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.023	0.014	30.075	-0.460	-0.460	0.000	0.000	0.000	0.000
107	A	103	ILE	0	-0.007	0.004	30.453	0.382	0.382	0.000	0.000	0.000	0.000
108	A	104	ILE	0	0.019	0.018	30.654	-0.343	-0.343	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.025	0.002	31.821	0.398	0.398	0.000	0.000	0.000	0.000
110	A	106	LYS	1	0.906	0.969	32.104	7.854	7.854	0.000	0.000	0.000	0.000
111	A	107	GLY	0	-0.005	-0.014	31.624	0.246	0.246	0.000	0.000	0.000	0.000
112	A	108	GLY	0	0.033	0.028	30.293	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.060	-0.024	30.523	0.270	0.270	0.000	0.000	0.000	0.000
114	A	110	SER	0	-0.003	0.001	30.988	-0.298	-0.298	0.000	0.000	0.000	0.000
115	A	111	GLU	-1	-0.735	-0.869	28.108	-10.885	-10.885	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.940	-0.955	30.998	-8.341	-8.341	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.019	-0.005	31.138	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	114	VAL	0	-0.018	-0.015	26.181	-0.254	-0.254	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.895	-0.946	28.148	-10.948	-10.948	0.000	0.000	0.000	0.000
120	A	116	ALA	0	-0.001	0.009	29.831	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	117	MET	0	-0.038	-0.016	27.923	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.868	0.951	23.389	11.427	11.427	0.000	0.000	0.000	0.000
123	A	119	GLY	0	-0.031	-0.024	25.596	0.296	0.296	0.000	0.000	0.000	0.000
124	A	120	LYS	1	0.812	0.893	26.745	9.505	9.505	0.000	0.000	0.000	0.000
125	A	121	ALA	0	-0.005	0.007	27.813	0.169	0.169	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.034	0.019	24.963	-0.427	-0.427	0.000	0.000	0.000	0.000
127	A	123	TYR	0	-0.005	-0.024	26.439	0.451	0.451	0.000	0.000	0.000	0.000
128	A	124	PHE	0	0.026	-0.007	25.167	-0.518	-0.518	0.000	0.000	0.000	0.000
129	A	125	ALA	0	0.001	-0.001	26.858	0.486	0.486	0.000	0.000	0.000	0.000
130	A	126	PHE	0	0.040	0.002	28.133	-0.266	-0.266	0.000	0.000	0.000	0.000
131	A	127	THR	0	-0.046	-0.034	26.957	0.002	0.002	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.048	0.032	29.913	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.021	-0.006	32.373	0.261	0.261	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.010	-0.030	35.034	0.015	0.015	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.052	0.019	38.007	0.144	0.144	0.000	0.000	0.000	0.000
136	A	132	ALA	0	0.002	0.015	39.249	0.041	0.041	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.038	-0.002	37.830	0.027	0.027	0.000	0.000	0.000	0.000
138	A	134	ALA	0	0.024	0.023	36.064	-0.052	-0.052	0.000	0.000	0.000	0.000
139	A	135	ALA	0	0.025	0.016	37.199	-0.091	-0.091	0.000	0.000	0.000	0.000
140	A	136	MET	0	-0.030	-0.006	39.247	0.166	0.166	0.000	0.000	0.000	0.000
141	A	137	SER	0	-0.031	-0.016	35.399	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	138	ILE	0	-0.034	-0.013	37.387	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.859	0.952	37.816	8.392	8.392	0.000	0.000	0.000	0.000
144	A	140	LYS	1	0.908	0.961	41.576	7.017	7.017	0.000	0.000	0.000	0.000
145	A	141	VAL	0	-0.023	-0.001	43.239	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	142	LYN	0	0.012	0.005	43.081	0.212	0.212	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.006	-0.003	46.074	0.168	0.168	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.037	-0.010	47.223	-0.151	-0.151	0.000	0.000	0.000	0.000
149	A	145	VAL	0	0.008	0.012	47.761	0.135	0.135	0.000	0.000	0.000	0.000
150	A	146	TRP	0	0.007	-0.010	47.135	-0.092	-0.092	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.871	-0.956	51.746	-5.946	-5.946	0.000	0.000	0.000	0.000
152	A	148	ASP	-1	-0.890	-0.931	53.246	-5.818	-5.818	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.006	0.008	49.563	0.057	0.057	0.000	0.000	0.000	0.000
154	A	150	GLY	0	0.020	0.023	52.452	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	151	MET	0	-0.017	-0.008	49.580	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	152	PRO	0	-0.044	-0.025	47.245	-0.123	-0.123	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.794	-0.926	46.156	-6.907	-6.907	0.000	0.000	0.000	0.000
158	A	154	ALA	0	-0.029	0.023	47.582	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	155	VAL	0	-0.019	-0.007	43.851	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	156	TRP	0	-0.015	-0.031	44.277	0.115	0.115	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.015	0.009	42.826	-0.226	-0.226	0.000	0.000	0.000	0.000
162	A	158	LEU	0	-0.044	-0.035	40.113	0.153	0.153	0.000	0.000	0.000	0.000
163	A	159	GLU	-1	-0.864	-0.931	37.967	-8.491	-8.491	0.000	0.000	0.000	0.000
164	A	160	VAL	0	-0.050	-0.033	34.640	0.097	0.097	0.000	0.000	0.000	0.000
165	A	161	GLU	-1	-0.879	-0.956	34.146	-8.705	-8.705	0.000	0.000	0.000	0.000
166	A	162	ARG	1	0.847	0.917	25.991	11.335	11.335	0.000	0.000	0.000	0.000
167	A	163	PHE	0	0.031	0.018	31.496	0.047	0.047	0.000	0.000	0.000	0.000
168	A	164	GLY	0	-0.020	0.004	29.979	-0.345	-0.345	0.000	0.000	0.000	0.000
169	A	165	PRO	0	-0.016	-0.010	26.678	0.301	0.301	0.000	0.000	0.000	0.000
170	A	166	CYS	0	-0.007	-0.013	26.995	0.539	0.539	0.000	0.000	0.000	0.000
171	A	167	ILE	0	0.003	0.021	21.813	-0.473	-0.473	0.000	0.000	0.000	0.000
172	A	168	VAL	0	-0.015	-0.006	21.178	0.584	0.584	0.000	0.000	0.000	0.000
173	A	169	ALA	0	0.025	0.003	21.961	-0.481	-0.481	0.000	0.000	0.000	0.000
174	A	170	ILE	0	-0.038	-0.016	24.122	0.064	0.064	0.000	0.000	0.000	0.000
175	A	171	ASP	-1	-0.770	-0.865	19.588	-14.427	-14.427	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.047	0.032	22.685	0.435	0.435	0.000	0.000	0.000	0.000
177	A	173	HIS	0	-0.064	-0.055	20.021	0.263	0.263	0.000	0.000	0.000	0.000
178	A	174	GLY	0	0.007	0.017	21.612	-0.181	-0.181	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.080	-0.046	18.448	0.299	0.299	0.000	0.000	0.000	0.000
180	A	176	SER	0	0.062	0.013	21.859	0.242	0.242	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.026	-0.019	20.169	-0.110	-0.110	0.000	0.000	0.000	0.000
182	A	178	TYR	0	-0.014	-0.001	23.342	0.097	0.097	0.000	0.000	0.000	0.000
183	A	179	ARG	1	0.765	0.879	23.001	12.148	12.148	0.000	0.000	0.000	0.000
184	A	180	ARG	1	0.969	0.989	24.727	10.939	10.939	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)